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Title: Robocrystallographer: automated crystal structure text descriptions and analysis

Journal Article · · MRS Communications
ORCiD logo [1];  [1]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
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Our ability to describe crystal structure features is of crucial importance when attempting to understand structure–property relationships in the solid state. Here, the authors introduce robocrystallographer, an open-source toolkit for analyzing crystal structures. This package combines new and existing open-source analysis tools to provide structural information, including the local coordination and polyhedral type, polyhedral connectivity, octahedral tilt angles, component-dimensionality, and molecule-within-crystal and fuzzy prototype identification. Using this information, robocrystallographer can generate text-based descriptions of crystal structures that resemble descriptions written by human crystallographers. The authors use robocrystallographer to investigate the dimensionalities of all compounds in the Materials Project database and highlight its potential in machine learning studies.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Materials Sciences & Engineering Division (SC-22.2)
Grant/Contract Number:
AC02-05CH11231; KC23MP
OSTI ID:
1656534
Journal Information:
MRS Communications, Vol. 9, Issue 3; ISSN 2159-6859
Publisher:
Materials Research Society - Cambridge University PressCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 24 works
Citation information provided by
Web of Science

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36 MATERIALS SCIENCE